REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2e6y_1_A DATA FIRST_RESID 11 DATA SEQUENCE VMNRLILAMD LMNRDDALRV TGEVREYIDT VKIGYPLVLS EGMDIIAEFR DATA SEQUENCE KRFGCRIIAD FKVADIPETN EKICRATFKA GADAIIVHGF PGADSVRACL DATA SEQUENCE NVAEEMGREV FLLTEMSHPG AEMFIQGAAD EIARMGVDLG VKNYVGPSTR DATA SEQUENCE PERLSRLREI IGQDSFLISP GVGAQGGDPG ETLRFADAII VGRSIYLADN DATA SEQUENCE PAAAAAGIIE SIKDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.157 176.094 0.106 0.000 1.182 11 V CA 0.000 62.386 62.300 0.144 0.000 1.235 11 V CB 0.000 31.948 31.823 0.207 0.000 1.184 12 M N 5.139 124.787 119.600 0.079 0.000 2.338 12 M HA 0.147 4.631 4.480 0.008 0.000 0.360 12 M C 1.028 177.376 176.300 0.080 0.000 1.547 12 M CA 1.091 56.432 55.300 0.069 0.000 1.001 12 M CB -0.338 32.295 32.600 0.055 0.000 2.008 12 M HN 0.872 nan 8.290 nan 0.000 0.464 13 N N 3.486 122.232 118.700 0.075 0.000 2.828 13 N HA -0.232 4.512 4.740 0.008 0.000 0.248 13 N C -0.426 175.126 175.510 0.069 0.000 1.044 13 N CA 1.448 54.543 53.050 0.075 0.000 0.851 13 N CB -0.927 37.617 38.487 0.095 0.000 1.136 13 N HN 0.926 nan 8.380 nan 0.000 0.572 14 R N -2.293 118.257 120.500 0.083 0.000 3.770 14 R HA -0.210 4.135 4.340 0.008 0.000 0.305 14 R C -0.402 175.938 176.300 0.067 0.000 1.184 14 R CA 1.121 57.273 56.100 0.087 0.000 0.823 14 R CB -1.597 28.742 30.300 0.064 0.000 1.285 14 R HN 0.309 nan 8.270 nan 0.000 0.499 15 L N 0.854 122.119 121.223 0.069 0.000 2.349 15 L HA 0.568 4.912 4.340 0.008 0.000 0.278 15 L C -0.553 176.351 176.870 0.056 0.000 0.996 15 L CA -0.584 54.287 54.840 0.051 0.000 0.825 15 L CB 1.573 43.659 42.059 0.046 0.000 1.243 15 L HN 0.085 nan 8.230 nan 0.000 0.412 16 I N 5.491 126.084 120.570 0.039 0.000 2.378 16 I HA 0.316 4.490 4.170 0.008 0.000 0.291 16 I C -0.736 175.396 176.117 0.024 0.000 0.992 16 I CA -0.883 60.435 61.300 0.031 0.000 1.154 16 I CB 1.863 39.868 38.000 0.009 0.000 1.315 16 I HN 0.495 nan 8.210 nan 0.000 0.448 17 L N 7.114 128.356 121.223 0.032 0.000 2.319 17 L HA 0.525 4.869 4.340 0.008 0.000 0.280 17 L C 0.284 177.183 176.870 0.049 0.000 1.099 17 L CA 0.152 55.021 54.840 0.049 0.000 0.828 17 L CB 0.978 43.068 42.059 0.052 0.000 1.150 17 L HN 0.688 nan 8.230 nan 0.000 0.442 18 A N 6.297 129.165 122.820 0.081 0.000 2.391 18 A HA 0.449 4.774 4.320 0.008 0.000 0.316 18 A C -0.031 177.637 177.584 0.139 0.000 1.381 18 A CA -0.503 51.584 52.037 0.083 0.000 0.998 18 A CB -0.323 18.737 19.000 0.100 0.000 1.147 18 A HN 0.756 nan 8.150 nan 0.000 0.545 19 M N 3.152 122.764 119.600 0.021 0.000 2.664 19 M HA 0.257 4.741 4.480 0.008 0.000 0.332 19 M C -0.725 175.459 176.300 -0.194 0.000 1.354 19 M CA -0.770 54.486 55.300 -0.074 0.000 1.399 19 M CB -0.370 32.212 32.600 -0.030 0.000 1.224 19 M HN 0.497 nan 8.290 nan 0.000 0.479 20 D N 3.767 123.953 120.400 -0.357 0.000 2.424 20 D HA 0.182 4.827 4.640 0.008 0.000 0.220 20 D C 0.108 176.144 176.300 -0.440 0.000 1.150 20 D CA 0.149 53.977 54.000 -0.286 0.000 0.831 20 D CB 0.162 40.953 40.800 -0.015 0.000 0.981 20 D HN 0.484 nan 8.370 nan 0.000 0.500 21 L N 0.224 121.079 121.223 -0.614 0.000 2.473 21 L HA 0.202 4.547 4.340 0.008 0.000 0.268 21 L C 1.443 178.215 176.870 -0.163 0.000 1.215 21 L CA 0.179 54.798 54.840 -0.368 0.000 0.823 21 L CB 0.685 42.572 42.059 -0.286 0.000 1.099 21 L HN -0.208 nan 8.230 nan 0.000 0.483 22 M N 2.122 121.672 119.600 -0.083 0.000 2.685 22 M HA 0.184 4.669 4.480 0.008 0.000 0.355 22 M C -0.572 175.721 176.300 -0.012 0.000 1.197 22 M CA -0.112 55.165 55.300 -0.039 0.000 0.947 22 M CB -0.092 32.495 32.600 -0.021 0.000 1.346 22 M HN 0.652 nan 8.290 nan 0.000 0.516 23 N N -0.874 117.824 118.700 -0.004 0.000 2.260 23 N HA 0.313 5.057 4.740 0.008 0.000 0.293 23 N C 0.184 175.724 175.510 0.049 0.000 1.058 23 N CA -0.842 52.221 53.050 0.021 0.000 0.824 23 N CB 1.514 40.013 38.487 0.021 0.000 1.551 23 N HN 0.024 nan 8.380 nan 0.000 0.475 24 R N 1.575 122.115 120.500 0.067 0.000 2.091 24 R HA -0.146 4.199 4.340 0.008 0.000 0.238 24 R C 0.261 176.632 176.300 0.119 0.000 1.136 24 R CA 1.968 58.138 56.100 0.117 0.000 0.959 24 R CB -0.237 30.126 30.300 0.105 0.000 0.856 24 R HN 0.701 nan 8.270 nan 0.000 0.437 25 D N 0.585 121.031 120.400 0.077 0.000 2.097 25 D HA -0.153 4.492 4.640 0.008 0.000 0.195 25 D C 1.461 177.803 176.300 0.071 0.000 0.989 25 D CA 1.348 55.389 54.000 0.067 0.000 0.827 25 D CB -0.365 40.463 40.800 0.046 0.000 0.966 25 D HN 0.302 nan 8.370 nan 0.000 0.456 26 D N 0.479 120.915 120.400 0.061 0.000 2.117 26 D HA -0.058 4.587 4.640 0.008 0.000 0.198 26 D C 2.030 178.372 176.300 0.069 0.000 0.982 26 D CA 1.090 55.122 54.000 0.053 0.000 0.828 26 D CB -0.271 40.550 40.800 0.035 0.000 0.967 26 D HN 0.126 nan 8.370 nan 0.000 0.464 27 A N 0.863 123.741 122.820 0.097 0.000 1.902 27 A HA -0.120 4.205 4.320 0.008 0.000 0.217 27 A C 2.397 180.126 177.584 0.242 0.000 1.181 27 A CA 0.907 53.049 52.037 0.174 0.000 0.623 27 A CB -0.774 18.367 19.000 0.236 0.000 0.818 27 A HN 0.183 nan 8.150 nan 0.000 0.443 28 L N -1.156 120.193 121.223 0.210 0.000 2.056 28 L HA -0.159 4.186 4.340 0.008 0.000 0.207 28 L C 2.802 179.739 176.870 0.112 0.000 1.078 28 L CA 1.642 56.567 54.840 0.141 0.000 0.749 28 L CB -0.453 41.672 42.059 0.110 0.000 0.901 28 L HN 0.477 nan 8.230 nan 0.000 0.433 29 R N 0.097 120.646 120.500 0.082 0.000 2.070 29 R HA -0.158 4.187 4.340 0.008 0.000 0.233 29 R C 2.203 178.523 176.300 0.032 0.000 1.137 29 R CA 1.903 58.039 56.100 0.059 0.000 0.945 29 R CB -0.290 30.041 30.300 0.052 0.000 0.845 29 R HN 0.140 nan 8.270 nan 0.000 0.430 30 V N 0.643 120.576 119.914 0.032 0.000 2.343 30 V HA -0.217 3.908 4.120 0.008 0.000 0.247 30 V C 2.288 178.353 176.094 -0.048 0.000 1.051 30 V CA 2.311 64.625 62.300 0.024 0.000 1.036 30 V CB -0.607 31.255 31.823 0.065 0.000 0.654 30 V HN 0.502 nan 8.190 nan 0.000 0.451 31 T N 0.382 114.852 114.554 -0.140 0.000 2.788 31 T HA -0.120 4.235 4.350 0.008 0.000 0.268 31 T C 1.901 176.254 174.700 -0.579 0.000 1.044 31 T CA 1.528 63.377 62.100 -0.418 0.000 1.139 31 T CB -0.609 67.842 68.868 -0.695 0.000 0.867 31 T HN 0.622 nan 8.240 nan 0.000 0.454 32 G N 1.142 109.724 108.800 -0.364 0.000 2.408 32 G HA2 -0.156 3.809 3.960 0.008 0.000 0.217 32 G HA3 -0.156 3.809 3.960 0.008 0.000 0.217 32 G C 1.434 176.315 174.900 -0.032 0.000 1.150 32 G CA 0.461 45.526 45.100 -0.059 0.000 0.776 32 G HN 0.506 nan 8.290 nan 0.000 0.542 33 E N -0.173 120.017 120.200 -0.018 0.000 2.204 33 E HA -0.063 4.291 4.350 0.008 0.000 0.194 33 E C 2.446 179.082 176.600 0.060 0.000 0.989 33 E CA 1.219 57.636 56.400 0.028 0.000 0.824 33 E CB 0.033 29.758 29.700 0.042 0.000 0.756 33 E HN 0.502 nan 8.360 nan 0.000 0.477 34 V N -1.456 118.479 119.914 0.035 0.000 3.578 34 V HA 0.239 4.363 4.120 0.008 0.000 0.290 34 V C 1.737 177.871 176.094 0.067 0.000 1.376 34 V CA -0.071 62.317 62.300 0.145 0.000 1.083 34 V CB 0.402 32.297 31.823 0.120 0.000 0.911 34 V HN -0.040 nan 8.190 nan 0.000 0.433 35 R N 3.169 123.633 120.500 -0.061 0.000 2.127 35 R HA -0.192 4.153 4.340 0.008 0.000 0.238 35 R C 2.105 178.351 176.300 -0.090 0.000 1.134 35 R CA 2.304 58.354 56.100 -0.084 0.000 0.975 35 R CB -0.675 29.589 30.300 -0.060 0.000 0.865 35 R HN 0.856 nan 8.270 nan 0.000 0.447 36 E N -1.433 118.643 120.200 -0.206 0.000 2.418 36 E HA -0.194 4.161 4.350 0.008 0.000 0.197 36 E C 0.817 177.163 176.600 -0.424 0.000 1.026 36 E CA 1.016 57.210 56.400 -0.344 0.000 0.862 36 E CB -0.193 29.209 29.700 -0.497 0.000 0.799 36 E HN 0.574 nan 8.360 nan 0.000 0.518 37 Y N 0.500 120.797 120.300 -0.004 0.000 2.524 37 Y HA 0.372 4.926 4.550 0.007 0.000 0.270 37 Y C 0.974 176.876 175.900 0.003 0.000 1.094 37 Y CA -0.324 57.776 58.100 -0.000 0.000 1.276 37 Y CB 0.863 39.322 38.460 -0.003 0.000 1.130 37 Y HN -0.084 nan 8.280 nan 0.000 0.536 38 I N 0.894 121.537 120.570 0.122 0.000 2.545 38 I HA 0.183 4.357 4.170 0.008 0.000 0.292 38 I C -0.550 175.591 176.117 0.040 0.000 1.040 38 I CA -0.569 60.778 61.300 0.078 0.000 1.068 38 I CB 1.965 40.007 38.000 0.070 0.000 1.251 38 I HN 0.038 nan 8.210 nan 0.000 0.424 39 D N 1.775 122.204 120.400 0.049 0.000 2.469 39 D HA 0.075 4.720 4.640 0.008 0.000 0.213 39 D C -0.063 176.274 176.300 0.062 0.000 1.135 39 D CA 0.047 54.078 54.000 0.050 0.000 0.834 39 D CB 0.654 41.482 40.800 0.046 0.000 1.009 39 D HN 0.292 nan 8.370 nan 0.000 0.507 40 T N 0.500 115.090 114.554 0.060 0.000 2.809 40 T HA 0.527 4.881 4.350 0.008 0.000 0.284 40 T C -0.663 174.064 174.700 0.046 0.000 0.992 40 T CA -0.545 61.590 62.100 0.059 0.000 0.957 40 T CB 2.273 71.181 68.868 0.067 0.000 0.942 40 T HN -0.136 nan 8.240 nan 0.000 0.439 41 V N 3.663 123.607 119.914 0.051 0.000 2.495 41 V HA 0.502 4.627 4.120 0.008 0.000 0.298 41 V C 0.054 176.138 176.094 -0.016 0.000 1.031 41 V CA -0.992 61.334 62.300 0.044 0.000 0.871 41 V CB 1.925 33.828 31.823 0.134 0.000 0.988 41 V HN 0.717 nan 8.190 nan 0.000 0.432 42 K N 5.096 125.468 120.400 -0.048 0.000 2.253 42 K HA 0.627 4.952 4.320 0.008 0.000 0.277 42 K C -1.144 175.383 176.600 -0.123 0.000 1.053 42 K CA -0.403 55.818 56.287 -0.109 0.000 0.892 42 K CB 0.776 33.212 32.500 -0.107 0.000 1.102 42 K HN 0.629 nan 8.250 nan 0.000 0.469 43 I N 3.444 123.906 120.570 -0.180 0.000 2.404 43 I HA 0.398 4.573 4.170 0.008 0.000 0.293 43 I C 0.547 176.579 176.117 -0.142 0.000 0.992 43 I CA -0.676 60.509 61.300 -0.192 0.000 1.149 43 I CB 2.012 39.855 38.000 -0.262 0.000 1.315 43 I HN 0.790 nan 8.210 nan 0.000 0.446 44 G N 3.298 112.066 108.800 -0.053 0.000 3.251 44 G HA2 0.312 4.277 3.960 0.008 0.000 0.248 44 G HA3 0.312 4.277 3.960 0.008 0.000 0.248 44 G C 0.046 174.994 174.900 0.080 0.000 1.320 44 G CA -0.250 44.866 45.100 0.026 0.000 0.982 44 G HN 0.576 nan 8.290 nan 0.000 0.575 45 Y N 0.459 120.814 120.300 0.092 0.000 2.293 45 Y HA -0.039 4.515 4.550 0.007 0.000 0.291 45 Y C 0.013 175.882 175.900 -0.051 0.000 1.137 45 Y CA 0.976 59.035 58.100 -0.069 0.000 1.202 45 Y CB -0.512 37.862 38.460 -0.144 0.000 0.990 45 Y HN 0.303 nan 8.280 nan 0.000 0.537 46 P HA -0.219 nan 4.420 nan 0.000 0.215 46 P C 1.559 178.866 177.300 0.011 0.000 1.153 46 P CA 1.300 64.426 63.100 0.044 0.000 0.853 46 P CB 0.035 31.746 31.700 0.018 0.000 0.788 47 L N -1.076 120.141 121.223 -0.009 0.000 2.102 47 L HA -0.036 4.309 4.340 0.008 0.000 0.202 47 L C 2.178 179.045 176.870 -0.006 0.000 1.076 47 L CA 1.602 56.418 54.840 -0.039 0.000 0.761 47 L CB -1.104 40.886 42.059 -0.115 0.000 0.921 47 L HN -0.222 nan 8.230 nan 0.000 0.444 48 V N -0.077 119.858 119.914 0.036 0.000 2.407 48 V HA -0.272 3.853 4.120 0.008 0.000 0.248 48 V C 2.460 178.579 176.094 0.042 0.000 1.055 48 V CA 1.868 64.206 62.300 0.064 0.000 1.049 48 V CB -0.495 31.417 31.823 0.149 0.000 0.662 48 V HN 0.410 nan 8.190 nan 0.000 0.455 49 L N -0.718 120.529 121.223 0.040 0.000 2.376 49 L HA -0.045 4.299 4.340 0.008 0.000 0.219 49 L C 2.332 179.194 176.870 -0.014 0.000 1.133 49 L CA 0.906 55.737 54.840 -0.016 0.000 0.816 49 L CB -0.370 41.654 42.059 -0.058 0.000 0.933 49 L HN 0.289 nan 8.230 nan 0.000 0.449 50 S N -0.909 114.790 115.700 -0.001 0.000 2.441 50 S HA 0.013 4.488 4.470 0.008 0.000 0.224 50 S C 1.533 176.136 174.600 0.005 0.000 1.043 50 S CA 0.587 58.786 58.200 -0.002 0.000 0.948 50 S CB 0.254 63.453 63.200 -0.002 0.000 0.810 50 S HN 0.353 nan 8.310 nan 0.000 0.504 51 E N 0.213 120.419 120.200 0.011 0.000 2.539 51 E HA 0.345 4.700 4.350 0.008 0.000 0.215 51 E C 0.709 177.324 176.600 0.025 0.000 0.965 51 E CA 0.236 56.649 56.400 0.021 0.000 1.019 51 E CB 1.083 30.802 29.700 0.032 0.000 1.059 51 E HN 0.397 nan 8.360 nan 0.000 0.496 52 G N 1.685 110.498 108.800 0.022 0.000 2.675 52 G HA2 -0.200 3.765 3.960 0.008 0.000 0.686 52 G HA3 -0.200 3.765 3.960 0.008 0.000 0.686 52 G C 0.572 175.498 174.900 0.043 0.000 1.215 52 G CA -0.223 44.893 45.100 0.027 0.000 0.777 52 G HN -0.078 nan 8.290 nan 0.000 0.638 53 M N 0.360 119.992 119.600 0.053 0.000 2.358 53 M HA -0.037 4.447 4.480 0.008 0.000 0.264 53 M C 1.828 178.168 176.300 0.066 0.000 1.064 53 M CA 1.583 56.930 55.300 0.079 0.000 1.093 53 M CB -0.871 31.781 32.600 0.088 0.000 1.401 53 M HN 0.614 nan 8.290 nan 0.000 0.440 54 D N 0.370 120.803 120.400 0.056 0.000 2.309 54 D HA -0.106 4.539 4.640 0.008 0.000 0.212 54 D C 1.773 178.117 176.300 0.075 0.000 0.968 54 D CA 0.628 54.663 54.000 0.058 0.000 0.882 54 D CB -0.264 40.566 40.800 0.049 0.000 0.918 54 D HN 0.310 nan 8.370 nan 0.000 0.503 55 I N 0.450 121.061 120.570 0.069 0.000 2.567 55 I HA -0.181 3.994 4.170 0.008 0.000 0.257 55 I C 1.925 178.097 176.117 0.092 0.000 1.184 55 I CA 0.714 62.071 61.300 0.094 0.000 1.451 55 I CB 0.076 38.088 38.000 0.020 0.000 1.089 55 I HN -0.053 nan 8.210 nan 0.000 0.441 56 I N 0.132 120.728 120.570 0.044 0.000 2.202 56 I HA -0.280 3.895 4.170 0.008 0.000 0.242 56 I C 2.568 178.757 176.117 0.121 0.000 1.091 56 I CA 1.369 62.695 61.300 0.043 0.000 1.368 56 I CB -0.618 37.395 38.000 0.022 0.000 1.058 56 I HN 0.245 nan 8.210 nan 0.000 0.410 57 A N 0.080 122.961 122.820 0.101 0.000 1.969 57 A HA -0.247 4.078 4.320 0.008 0.000 0.218 57 A C 2.282 179.928 177.584 0.104 0.000 1.169 57 A CA 1.770 53.861 52.037 0.091 0.000 0.635 57 A CB -0.598 18.440 19.000 0.065 0.000 0.810 57 A HN 0.506 nan 8.150 nan 0.000 0.445 58 E N -1.231 119.051 120.200 0.136 0.000 2.051 58 E HA -0.191 4.164 4.350 0.008 0.000 0.192 58 E C 1.620 178.291 176.600 0.118 0.000 0.991 58 E CA 1.281 57.748 56.400 0.113 0.000 0.799 58 E CB -0.241 29.547 29.700 0.148 0.000 0.748 58 E HN 0.537 nan 8.360 nan 0.000 0.449 59 F N 0.942 120.912 119.950 0.035 0.000 2.113 59 F HA -0.047 4.484 4.527 0.006 0.000 0.297 59 F C 2.662 178.531 175.800 0.114 0.000 1.103 59 F CA 1.422 59.507 58.000 0.143 0.000 1.248 59 F CB -0.438 38.701 39.000 0.233 0.000 0.999 59 F HN -0.036 nan 8.300 nan 0.000 0.475 60 R N 0.459 121.119 120.500 0.267 0.000 2.083 60 R HA -0.215 4.129 4.340 0.008 0.000 0.237 60 R C 2.341 178.681 176.300 0.066 0.000 1.137 60 R CA 1.938 58.135 56.100 0.160 0.000 0.951 60 R CB -0.235 30.134 30.300 0.117 0.000 0.851 60 R HN 0.208 nan 8.270 nan 0.000 0.434 61 K N 0.015 120.423 120.400 0.014 0.000 2.001 61 K HA -0.169 4.156 4.320 0.008 0.000 0.208 61 K C 2.231 178.748 176.600 -0.140 0.000 1.048 61 K CA 1.441 57.700 56.287 -0.047 0.000 0.932 61 K CB -0.104 32.369 32.500 -0.046 0.000 0.715 61 K HN 0.023 nan 8.250 nan 0.000 0.437 62 R N -0.802 119.521 120.500 -0.295 0.000 2.091 62 R HA -0.107 4.238 4.340 0.008 0.000 0.238 62 R C 1.748 177.660 176.300 -0.648 0.000 1.136 62 R CA 2.124 57.870 56.100 -0.591 0.000 0.959 62 R CB -0.118 29.566 30.300 -1.027 0.000 0.856 62 R HN 0.264 nan 8.270 nan 0.000 0.437 63 F N -1.648 118.250 119.950 -0.087 0.000 2.731 63 F HA 0.302 4.832 4.527 0.006 0.000 0.298 63 F C 1.380 177.164 175.800 -0.026 0.000 1.106 63 F CA 0.130 58.087 58.000 -0.071 0.000 1.329 63 F CB 0.799 39.743 39.000 -0.093 0.000 1.100 63 F HN 0.150 nan 8.300 nan 0.000 0.592 64 G N 1.680 110.539 108.800 0.098 0.000 2.305 64 G HA2 -0.325 3.639 3.960 0.008 0.000 0.287 64 G HA3 -0.325 3.639 3.960 0.008 0.000 0.287 64 G C 0.134 175.094 174.900 0.100 0.000 1.036 64 G CA 0.189 45.333 45.100 0.073 0.000 0.887 64 G HN 0.534 nan 8.290 nan 0.000 0.505 65 C N -1.519 117.869 119.300 0.147 0.000 2.401 65 C HA 0.951 5.416 4.460 0.008 0.000 0.356 65 C C 0.758 175.814 174.990 0.109 0.000 1.192 65 C CA -2.119 56.976 59.018 0.128 0.000 2.028 65 C CB 1.701 29.538 27.740 0.161 0.000 2.344 65 C HN 0.495 nan 8.230 nan 0.000 0.525 66 R N 1.226 121.775 120.500 0.082 0.000 2.582 66 R HA 0.555 4.899 4.340 0.008 0.000 0.271 66 R C -0.439 175.902 176.300 0.069 0.000 1.078 66 R CA -0.432 55.707 56.100 0.066 0.000 1.127 66 R CB 0.624 30.957 30.300 0.054 0.000 1.038 66 R HN 0.707 nan 8.270 nan 0.000 0.500 67 I N 4.303 124.904 120.570 0.051 0.000 2.447 67 I HA 0.371 4.546 4.170 0.008 0.000 0.287 67 I C 0.224 176.317 176.117 -0.039 0.000 1.023 67 I CA -0.695 60.615 61.300 0.017 0.000 1.083 67 I CB 1.582 39.599 38.000 0.028 0.000 1.245 67 I HN 0.406 nan 8.210 nan 0.000 0.434 68 I N 5.009 125.515 120.570 -0.107 0.000 2.321 68 I HA 0.410 4.585 4.170 0.008 0.000 0.291 68 I C 0.572 176.513 176.117 -0.292 0.000 0.998 68 I CA -0.608 60.578 61.300 -0.190 0.000 1.227 68 I CB 1.817 39.642 38.000 -0.292 0.000 1.368 68 I HN 0.628 nan 8.210 nan 0.000 0.466 69 A N 4.751 127.321 122.820 -0.417 0.000 2.310 69 A HA 0.200 4.524 4.320 0.008 0.000 0.300 69 A C -0.177 176.947 177.584 -0.766 0.000 1.269 69 A CA -0.330 51.211 52.037 -0.826 0.000 0.909 69 A CB -0.004 18.203 19.000 -1.322 0.000 1.144 69 A HN 0.667 nan 8.150 nan 0.000 0.540 70 D N 3.054 123.148 120.400 -0.509 0.000 2.522 70 D HA 0.239 4.884 4.640 0.008 0.000 0.218 70 D C 0.007 176.247 176.300 -0.099 0.000 1.149 70 D CA -0.071 53.769 54.000 -0.265 0.000 0.981 70 D CB -0.495 40.207 40.800 -0.163 0.000 1.041 70 D HN 0.546 nan 8.370 nan 0.000 0.518 71 F N 1.173 120.907 119.950 -0.360 0.000 2.695 71 F HA 0.146 4.677 4.527 0.007 0.000 0.303 71 F C 1.184 176.940 175.800 -0.073 0.000 1.091 71 F CA -0.748 56.965 58.000 -0.479 0.000 1.300 71 F CB 0.276 38.998 39.000 -0.462 0.000 1.071 71 F HN 0.024 nan 8.300 nan 0.000 0.578 72 K N 1.607 122.067 120.400 0.101 0.000 3.356 72 K HA -0.187 4.138 4.320 0.008 0.000 0.270 72 K C -0.359 176.381 176.600 0.233 0.000 0.901 72 K CA -0.292 56.047 56.287 0.088 0.000 0.688 72 K CB -1.318 31.253 32.500 0.117 0.000 1.460 72 K HN 0.020 nan 8.250 nan 0.000 0.458 73 V N 0.434 120.444 119.914 0.159 0.000 2.584 73 V HA 0.074 4.199 4.120 0.008 0.000 0.303 73 V C 1.102 177.251 176.094 0.092 0.000 1.035 73 V CA 1.219 63.602 62.300 0.140 0.000 1.172 73 V CB 1.026 32.901 31.823 0.087 0.000 0.896 73 V HN 0.546 nan 8.190 nan 0.000 0.486 74 A N 3.768 126.616 122.820 0.046 0.000 3.106 74 A HA 0.426 4.750 4.320 0.008 0.000 0.227 74 A C -0.210 177.321 177.584 -0.088 0.000 0.920 74 A CA -0.421 51.554 52.037 -0.103 0.000 1.088 74 A CB 0.035 18.962 19.000 -0.121 0.000 1.233 74 A HN 0.734 nan 8.150 nan 0.000 0.503 75 D N 0.020 120.389 120.400 -0.052 0.000 2.689 75 D HA 0.546 5.191 4.640 0.008 0.000 0.255 75 D C 0.488 176.765 176.300 -0.038 0.000 1.113 75 D CA -0.354 53.625 54.000 -0.034 0.000 1.115 75 D CB 1.555 42.348 40.800 -0.012 0.000 1.334 75 D HN 0.457 nan 8.370 nan 0.000 0.621 76 I N -1.958 118.599 120.570 -0.023 0.000 3.138 76 I HA 0.242 4.417 4.170 0.008 0.000 0.288 76 I C -1.815 174.295 176.117 -0.012 0.000 1.148 76 I CA -1.371 59.918 61.300 -0.018 0.000 1.315 76 I CB 0.334 38.328 38.000 -0.011 0.000 1.426 76 I HN 0.112 nan 8.210 nan 0.000 0.615 77 P HA -0.169 nan 4.420 nan 0.000 0.215 77 P C 1.124 178.427 177.300 0.004 0.000 1.157 77 P CA 1.710 64.810 63.100 -0.001 0.000 0.874 77 P CB 0.104 31.805 31.700 0.002 0.000 0.790 78 E N -1.395 118.807 120.200 0.003 0.000 2.110 78 E HA -0.121 4.233 4.350 0.008 0.000 0.193 78 E C 1.954 178.557 176.600 0.005 0.000 0.988 78 E CA 1.613 58.016 56.400 0.005 0.000 0.804 78 E CB -1.126 28.576 29.700 0.003 0.000 0.745 78 E HN 0.230 nan 8.360 nan 0.000 0.458 79 T N 0.571 115.125 114.554 0.001 0.000 2.896 79 T HA -0.037 4.318 4.350 0.008 0.000 0.263 79 T C 1.445 176.148 174.700 0.005 0.000 1.050 79 T CA 0.855 62.955 62.100 0.000 0.000 1.140 79 T CB -0.190 68.674 68.868 -0.006 0.000 0.877 79 T HN 0.065 nan 8.240 nan 0.000 0.457 80 N N 1.459 120.162 118.700 0.005 0.000 2.104 80 N HA -0.073 4.672 4.740 0.008 0.000 0.190 80 N C 1.881 177.399 175.510 0.013 0.000 1.024 80 N CA 0.995 54.051 53.050 0.010 0.000 0.853 80 N CB -0.222 38.268 38.487 0.006 0.000 1.008 80 N HN 0.526 nan 8.380 nan 0.000 0.424 81 E N 0.635 120.846 120.200 0.018 0.000 2.077 81 E HA -0.155 4.200 4.350 0.008 0.000 0.193 81 E C 1.703 178.318 176.600 0.025 0.000 0.989 81 E CA 1.012 57.429 56.400 0.029 0.000 0.800 81 E CB -0.030 29.688 29.700 0.031 0.000 0.746 81 E HN 0.418 nan 8.360 nan 0.000 0.452 82 K N 0.470 120.880 120.400 0.017 0.000 2.057 82 K HA -0.098 4.227 4.320 0.008 0.000 0.206 82 K C 2.201 178.807 176.600 0.011 0.000 1.050 82 K CA 0.973 57.269 56.287 0.016 0.000 0.935 82 K CB -0.109 32.397 32.500 0.010 0.000 0.715 82 K HN 0.106 nan 8.250 nan 0.000 0.439 83 I N 0.800 121.376 120.570 0.010 0.000 2.226 83 I HA -0.355 3.820 4.170 0.008 0.000 0.245 83 I C 2.398 178.494 176.117 -0.034 0.000 1.100 83 I CA 0.965 62.279 61.300 0.023 0.000 1.374 83 I CB -0.360 37.674 38.000 0.057 0.000 1.057 83 I HN 0.260 nan 8.210 nan 0.000 0.413 84 C N 0.153 119.399 119.300 -0.091 0.000 2.429 84 C HA -0.149 4.315 4.460 0.008 0.000 0.277 84 C C 2.959 177.789 174.990 -0.268 0.000 1.262 84 C CA 0.791 59.628 59.018 -0.302 0.000 1.733 84 C CB -1.157 26.503 27.740 -0.133 0.000 2.010 84 C HN 0.438 nan 8.230 nan 0.000 0.483 85 R N 0.889 121.376 120.500 -0.022 0.000 2.081 85 R HA -0.120 4.224 4.340 0.008 0.000 0.235 85 R C 2.240 178.567 176.300 0.046 0.000 1.131 85 R CA 1.705 57.849 56.100 0.074 0.000 0.960 85 R CB -0.369 29.976 30.300 0.075 0.000 0.856 85 R HN 0.505 nan 8.270 nan 0.000 0.436 86 A N -0.450 122.378 122.820 0.014 0.000 1.969 86 A HA -0.106 4.219 4.320 0.008 0.000 0.218 86 A C 2.083 179.686 177.584 0.031 0.000 1.169 86 A CA 1.859 53.917 52.037 0.035 0.000 0.635 86 A CB -0.590 18.434 19.000 0.040 0.000 0.810 86 A HN 0.406 nan 8.150 nan 0.000 0.445 87 T N -0.477 114.046 114.554 -0.053 0.000 2.812 87 T HA -0.045 4.310 4.350 0.008 0.000 0.264 87 T C 1.446 176.091 174.700 -0.092 0.000 1.042 87 T CA 1.408 63.445 62.100 -0.106 0.000 1.140 87 T CB -0.369 68.320 68.868 -0.298 0.000 0.870 87 T HN 0.404 nan 8.240 nan 0.000 0.445 88 F N 1.613 121.577 119.950 0.024 0.000 2.206 88 F HA 0.186 4.717 4.527 0.008 0.000 0.298 88 F C 2.265 178.075 175.800 0.017 0.000 1.090 88 F CA 0.186 58.190 58.000 0.007 0.000 1.323 88 F CB -0.575 38.429 39.000 0.007 0.000 1.028 88 F HN 0.072 nan 8.300 nan 0.000 0.492 89 K N 0.744 121.261 120.400 0.194 0.000 2.147 89 K HA -0.115 4.210 4.320 0.008 0.000 0.205 89 K C 2.004 178.663 176.600 0.098 0.000 1.049 89 K CA 1.193 57.553 56.287 0.122 0.000 0.936 89 K CB -0.233 32.320 32.500 0.090 0.000 0.722 89 K HN 0.176 nan 8.250 nan 0.000 0.446 90 A N -0.065 122.811 122.820 0.094 0.000 2.209 90 A HA 0.141 4.466 4.320 0.008 0.000 0.212 90 A C 1.413 179.046 177.584 0.080 0.000 1.158 90 A CA 1.056 53.141 52.037 0.080 0.000 0.742 90 A CB -0.400 18.648 19.000 0.080 0.000 0.790 90 A HN 0.615 nan 8.150 nan 0.000 0.472 91 G N -2.485 106.377 108.800 0.102 0.000 2.184 91 G HA2 0.153 4.117 3.960 0.008 0.000 0.206 91 G HA3 0.153 4.117 3.960 0.008 0.000 0.206 91 G C 0.423 175.384 174.900 0.103 0.000 0.995 91 G CA 0.102 45.258 45.100 0.094 0.000 0.651 91 G HN 1.526 nan 8.290 nan 0.000 0.511 92 A N 0.400 123.292 122.820 0.120 0.000 2.498 92 A HA 0.517 4.842 4.320 0.008 0.000 0.239 92 A C 1.161 178.865 177.584 0.200 0.000 1.068 92 A CA 0.894 52.994 52.037 0.105 0.000 0.766 92 A CB 0.275 19.269 19.000 -0.010 0.000 1.003 92 A HN 0.232 nan 8.150 nan 0.000 0.497 93 D N 0.490 120.961 120.400 0.118 0.000 2.249 93 D HA 0.269 4.913 4.640 0.008 0.000 0.205 93 D C 0.675 177.064 176.300 0.148 0.000 0.962 93 D CA 1.705 55.758 54.000 0.089 0.000 0.860 93 D CB 0.301 41.136 40.800 0.060 0.000 0.955 93 D HN 0.712 nan 8.370 nan 0.000 0.505 94 A N 0.154 123.116 122.820 0.237 0.000 2.610 94 A HA 0.659 4.983 4.320 0.008 0.000 0.291 94 A C -1.625 176.086 177.584 0.211 0.000 1.086 94 A CA -0.595 51.644 52.037 0.337 0.000 0.677 94 A CB 1.806 21.039 19.000 0.388 0.000 1.278 94 A HN 0.070 nan 8.150 nan 0.000 0.414 95 I N 0.624 121.324 120.570 0.216 0.000 2.686 95 I HA 0.594 4.769 4.170 0.008 0.000 0.295 95 I C -1.459 174.674 176.117 0.026 0.000 1.114 95 I CA -1.138 60.124 61.300 -0.064 0.000 1.038 95 I CB 1.622 39.479 38.000 -0.239 0.000 1.238 95 I HN 0.623 nan 8.210 nan 0.000 0.420 96 I N 7.515 128.035 120.570 -0.084 0.000 2.331 96 I HA 0.367 4.542 4.170 0.008 0.000 0.292 96 I C -0.510 175.593 176.117 -0.023 0.000 0.998 96 I CA -0.635 60.652 61.300 -0.022 0.000 1.267 96 I CB 1.551 39.490 38.000 -0.101 0.000 1.386 96 I HN 0.320 nan 8.210 nan 0.000 0.476 97 V N 3.237 123.152 119.914 0.001 0.000 2.656 97 V HA 0.487 4.612 4.120 0.008 0.000 0.307 97 V C -0.166 175.920 176.094 -0.014 0.000 1.051 97 V CA -0.773 61.528 62.300 0.002 0.000 0.893 97 V CB 1.621 33.455 31.823 0.018 0.000 0.999 97 V HN 0.559 nan 8.190 nan 0.000 0.426 98 H N 2.951 122.005 119.070 -0.027 0.000 2.815 98 H HA 0.303 4.863 4.556 0.008 0.000 0.350 98 H C 1.213 176.478 175.328 -0.105 0.000 1.080 98 H CA 1.189 57.204 56.048 -0.055 0.000 1.433 98 H CB 2.044 31.657 29.762 -0.249 0.000 1.432 98 H HN 1.046 nan 8.280 nan 0.000 0.592 99 G N 3.004 111.903 108.800 0.165 0.000 2.744 99 G HA2 -0.144 3.820 3.960 0.008 0.000 0.211 99 G HA3 -0.144 3.820 3.960 0.008 0.000 0.211 99 G C 1.401 176.357 174.900 0.093 0.000 1.146 99 G CA -0.079 45.082 45.100 0.102 0.000 0.787 99 G HN 0.653 nan 8.290 nan 0.000 0.534 100 F N 1.410 121.445 119.950 0.141 0.000 2.333 100 F HA 0.145 4.676 4.527 0.007 0.000 0.300 100 F C -0.649 175.171 175.800 0.033 0.000 1.083 100 F CA -0.003 58.038 58.000 0.070 0.000 1.395 100 F CB -1.123 37.900 39.000 0.038 0.000 1.056 100 F HN 0.011 nan 8.300 nan 0.000 0.529 101 P HA 0.196 nan 4.420 nan 0.000 0.237 101 P C 0.504 177.774 177.300 -0.050 0.000 1.178 101 P CA 1.369 64.343 63.100 -0.209 0.000 0.766 101 P CB -0.015 31.490 31.700 -0.326 0.000 0.876 102 G N -1.290 107.501 108.800 -0.015 0.000 2.541 102 G HA2 0.042 4.006 3.960 0.008 0.000 0.686 102 G HA3 0.042 4.006 3.960 0.008 0.000 0.686 102 G C 0.759 175.665 174.900 0.010 0.000 1.286 102 G CA -0.452 44.658 45.100 0.018 0.000 0.894 102 G HN 0.078 nan 8.290 nan 0.000 0.575 103 A N -0.421 122.411 122.820 0.021 0.000 1.930 103 A HA 0.092 4.417 4.320 0.008 0.000 0.217 103 A C 2.141 179.732 177.584 0.011 0.000 1.175 103 A CA 2.589 54.638 52.037 0.020 0.000 0.627 103 A CB -0.590 18.425 19.000 0.025 0.000 0.815 103 A HN 1.374 nan 8.150 nan 0.000 0.443 104 D N -0.197 120.208 120.400 0.008 0.000 2.144 104 D HA -0.092 4.553 4.640 0.008 0.000 0.200 104 D C 1.811 178.111 176.300 0.000 0.000 0.978 104 D CA 1.617 55.620 54.000 0.005 0.000 0.833 104 D CB -0.922 39.881 40.800 0.005 0.000 0.961 104 D HN 0.287 nan 8.370 nan 0.000 0.470 105 S N -0.319 115.375 115.700 -0.010 0.000 2.383 105 S HA -0.059 4.416 4.470 0.008 0.000 0.227 105 S C 2.188 176.782 174.600 -0.011 0.000 1.026 105 S CA 0.747 58.936 58.200 -0.019 0.000 0.981 105 S CB -0.181 62.990 63.200 -0.049 0.000 0.818 105 S HN 0.190 nan 8.310 nan 0.000 0.472 106 V N 1.784 121.693 119.914 -0.008 0.000 2.379 106 V HA -0.075 4.049 4.120 0.008 0.000 0.245 106 V C 2.469 178.567 176.094 0.008 0.000 1.044 106 V CA 1.598 63.898 62.300 -0.000 0.000 1.036 106 V CB -0.555 31.270 31.823 0.002 0.000 0.664 106 V HN 0.272 nan 8.190 nan 0.000 0.453 107 R N 1.427 121.932 120.500 0.009 0.000 2.120 107 R HA -0.089 4.255 4.340 0.008 0.000 0.234 107 R C 2.088 178.400 176.300 0.019 0.000 1.123 107 R CA 1.853 57.961 56.100 0.013 0.000 0.975 107 R CB -0.968 29.339 30.300 0.012 0.000 0.866 107 R HN 0.437 nan 8.270 nan 0.000 0.446 108 A N -0.392 122.440 122.820 0.019 0.000 1.933 108 A HA -0.175 4.150 4.320 0.008 0.000 0.218 108 A C 2.492 180.102 177.584 0.043 0.000 1.175 108 A CA 1.669 53.721 52.037 0.026 0.000 0.628 108 A CB -1.025 17.986 19.000 0.018 0.000 0.814 108 A HN 0.549 nan 8.150 nan 0.000 0.444 109 C N -0.859 118.467 119.300 0.043 0.000 2.446 109 C HA 0.014 4.478 4.460 0.008 0.000 0.277 109 C C 2.602 177.653 174.990 0.102 0.000 1.275 109 C CA 0.822 59.885 59.018 0.074 0.000 1.727 109 C CB -1.514 26.261 27.740 0.057 0.000 2.010 109 C HN 0.625 nan 8.230 nan 0.000 0.486 110 L N 1.402 122.660 121.223 0.057 0.000 2.079 110 L HA -0.164 4.180 4.340 0.008 0.000 0.210 110 L C 2.350 179.244 176.870 0.040 0.000 1.081 110 L CA 1.356 56.220 54.840 0.039 0.000 0.752 110 L CB -0.759 41.305 42.059 0.009 0.000 0.896 110 L HN 0.415 nan 8.230 nan 0.000 0.433 111 N N -0.258 118.467 118.700 0.041 0.000 2.120 111 N HA -0.136 4.609 4.740 0.008 0.000 0.188 111 N C 1.875 177.417 175.510 0.053 0.000 1.024 111 N CA 1.237 54.308 53.050 0.036 0.000 0.852 111 N CB -0.445 38.061 38.487 0.031 0.000 1.003 111 N HN 0.125 nan 8.380 nan 0.000 0.424 112 V N 1.434 121.407 119.914 0.098 0.000 2.358 112 V HA -0.118 4.006 4.120 0.008 0.000 0.246 112 V C 2.403 178.584 176.094 0.145 0.000 1.047 112 V CA 1.604 63.993 62.300 0.149 0.000 1.035 112 V CB -0.963 30.991 31.823 0.219 0.000 0.658 112 V HN 0.271 nan 8.190 nan 0.000 0.452 113 A N -0.209 122.703 122.820 0.153 0.000 1.933 113 A HA -0.285 4.040 4.320 0.008 0.000 0.218 113 A C 2.281 179.779 177.584 -0.143 0.000 1.175 113 A CA 2.066 54.044 52.037 -0.097 0.000 0.628 113 A CB -0.486 18.508 19.000 -0.009 0.000 0.814 113 A HN 0.637 nan 8.150 nan 0.000 0.444 114 E N -0.094 120.074 120.200 -0.054 0.000 2.077 114 E HA -0.218 4.136 4.350 0.008 0.000 0.193 114 E C 1.860 178.427 176.600 -0.056 0.000 0.989 114 E CA 1.340 57.706 56.400 -0.057 0.000 0.800 114 E CB -0.147 29.536 29.700 -0.028 0.000 0.746 114 E HN 0.747 nan 8.360 nan 0.000 0.452 115 E N -0.323 119.860 120.200 -0.029 0.000 2.153 115 E HA -0.149 4.206 4.350 0.008 0.000 0.194 115 E C 1.683 178.258 176.600 -0.041 0.000 0.988 115 E CA 1.146 57.535 56.400 -0.018 0.000 0.811 115 E CB 0.020 29.729 29.700 0.015 0.000 0.746 115 E HN 0.394 nan 8.360 nan 0.000 0.466 116 M N -0.831 118.717 119.600 -0.088 0.000 2.333 116 M HA 0.206 4.690 4.480 0.008 0.000 0.257 116 M C 0.701 176.878 176.300 -0.205 0.000 1.078 116 M CA 0.213 55.436 55.300 -0.129 0.000 1.005 116 M CB 1.227 33.756 32.600 -0.117 0.000 1.444 116 M HN 0.172 nan 8.290 nan 0.000 0.496 117 G N 2.315 110.997 108.800 -0.196 0.000 2.246 117 G HA2 -0.210 3.755 3.960 0.008 0.000 0.273 117 G HA3 -0.210 3.755 3.960 0.008 0.000 0.273 117 G C -0.099 174.642 174.900 -0.264 0.000 1.055 117 G CA 0.043 45.033 45.100 -0.184 0.000 0.851 117 G HN 0.362 nan 8.290 nan 0.000 0.500 118 R N -0.596 119.651 120.500 -0.422 0.000 3.084 118 R HA 0.757 5.102 4.340 0.008 0.000 0.234 118 R C -0.000 176.104 176.300 -0.326 0.000 1.433 118 R CA -0.763 55.023 56.100 -0.523 0.000 1.053 118 R CB 0.700 30.211 30.300 -1.315 0.000 1.449 118 R HN 0.436 nan 8.270 nan 0.000 0.505 119 E N 0.150 120.244 120.200 -0.176 0.000 2.277 119 E HA 0.490 4.844 4.350 0.008 0.000 0.266 119 E C -0.996 175.696 176.600 0.154 0.000 0.901 119 E CA -0.963 55.422 56.400 -0.024 0.000 0.782 119 E CB 2.831 32.526 29.700 -0.008 0.000 1.228 119 E HN 0.034 nan 8.360 nan 0.000 0.424 120 V N 2.633 122.588 119.914 0.069 0.000 2.459 120 V HA 0.377 4.502 4.120 0.008 0.000 0.295 120 V C -1.034 175.054 176.094 -0.011 0.000 1.029 120 V CA -0.619 61.752 62.300 0.117 0.000 0.874 120 V CB 0.818 32.671 31.823 0.050 0.000 0.985 120 V HN 0.511 nan 8.190 nan 0.000 0.438 121 F N 4.541 124.469 119.950 -0.037 0.000 2.427 121 F HA 0.565 5.098 4.527 0.009 0.000 0.346 121 F C -0.120 175.611 175.800 -0.115 0.000 1.120 121 F CA -0.671 57.284 58.000 -0.076 0.000 1.033 121 F CB 1.721 40.707 39.000 -0.023 0.000 1.126 121 F HN 0.288 nan 8.300 nan 0.000 0.462 122 L N 5.766 126.934 121.223 -0.091 0.000 2.257 122 L HA 0.478 4.823 4.340 0.008 0.000 0.290 122 L C -0.935 175.972 176.870 0.062 0.000 1.044 122 L CA -0.642 54.161 54.840 -0.061 0.000 0.810 122 L CB 0.691 42.634 42.059 -0.194 0.000 1.193 122 L HN 0.525 nan 8.230 nan 0.000 0.425 123 L N 5.429 126.685 121.223 0.055 0.000 2.313 123 L HA 0.396 4.740 4.340 0.008 0.000 0.282 123 L C 1.007 177.969 176.870 0.153 0.000 1.092 123 L CA 0.872 55.750 54.840 0.063 0.000 0.831 123 L CB 0.896 42.887 42.059 -0.113 0.000 1.159 123 L HN 0.935 nan 8.230 nan 0.000 0.442 124 T N 1.056 115.720 114.554 0.184 0.000 3.523 124 T HA 0.190 4.545 4.350 0.008 0.000 0.216 124 T C 0.454 175.269 174.700 0.192 0.000 0.922 124 T CA -0.007 62.211 62.100 0.198 0.000 1.558 124 T CB -0.343 68.633 68.868 0.179 0.000 1.424 124 T HN 0.587 nan 8.240 nan 0.000 0.452 125 E N 0.380 120.664 120.200 0.140 0.000 2.191 125 E HA 0.482 4.836 4.350 0.008 0.000 0.278 125 E C -0.734 175.943 176.600 0.129 0.000 0.972 125 E CA -0.561 55.911 56.400 0.121 0.000 0.804 125 E CB 1.188 30.924 29.700 0.061 0.000 1.110 125 E HN 0.400 nan 8.360 nan 0.000 0.394 126 M N 1.761 121.457 119.600 0.160 0.000 2.283 126 M HA 0.095 4.580 4.480 0.008 0.000 0.314 126 M C 1.256 177.639 176.300 0.138 0.000 1.153 126 M CA -0.119 55.306 55.300 0.209 0.000 1.084 126 M CB 1.357 34.196 32.600 0.398 0.000 1.468 126 M HN 0.660 nan 8.290 nan 0.000 0.474 127 S N -1.107 114.708 115.700 0.191 0.000 2.503 127 S HA 0.010 4.484 4.470 0.008 0.000 0.217 127 S C 0.584 175.245 174.600 0.102 0.000 0.999 127 S CA -0.183 58.085 58.200 0.113 0.000 0.914 127 S CB -0.428 62.831 63.200 0.099 0.000 0.782 127 S HN 0.771 nan 8.310 nan 0.000 0.520 128 H N 0.937 120.025 119.070 0.030 0.000 2.544 128 H HA 0.439 5.000 4.556 0.008 0.000 0.365 128 H C -2.342 172.990 175.328 0.008 0.000 1.268 128 H CA -1.877 54.183 56.048 0.021 0.000 1.400 128 H CB -0.493 29.288 29.762 0.031 0.000 1.538 128 H HN -0.095 nan 8.280 nan 0.000 0.597 129 P HA -0.095 nan 4.420 nan 0.000 0.216 129 P C 1.715 178.859 177.300 -0.260 0.000 1.153 129 P CA 2.319 65.329 63.100 -0.149 0.000 0.858 129 P CB -0.390 31.284 31.700 -0.045 0.000 0.789 130 G N -0.091 108.539 108.800 -0.284 0.000 2.498 130 G HA2 -0.217 3.748 3.960 0.008 0.000 0.219 130 G HA3 -0.217 3.748 3.960 0.008 0.000 0.219 130 G C 1.567 176.261 174.900 -0.343 0.000 1.119 130 G CA 0.703 45.678 45.100 -0.209 0.000 0.766 130 G HN 0.338 nan 8.290 nan 0.000 0.552 131 A N 0.843 123.249 122.820 -0.691 0.000 2.076 131 A HA -0.023 4.302 4.320 0.008 0.000 0.220 131 A C 2.075 179.533 177.584 -0.210 0.000 1.160 131 A CA 1.627 53.449 52.037 -0.359 0.000 0.653 131 A CB -0.266 18.541 19.000 -0.322 0.000 0.801 131 A HN 0.495 nan 8.150 nan 0.000 0.455 132 E N -0.699 119.363 120.200 -0.230 0.000 2.347 132 E HA -0.098 4.257 4.350 0.008 0.000 0.196 132 E C 1.849 178.303 176.600 -0.242 0.000 1.008 132 E CA 0.838 57.127 56.400 -0.185 0.000 0.852 132 E CB -0.219 29.385 29.700 -0.160 0.000 0.783 132 E HN 0.707 nan 8.360 nan 0.000 0.505 133 M N -0.770 118.618 119.600 -0.353 0.000 2.123 133 M HA -0.071 4.414 4.480 0.008 0.000 0.263 133 M C 1.177 176.962 176.300 -0.858 0.000 1.069 133 M CA 1.778 56.669 55.300 -0.680 0.000 1.133 133 M CB 0.068 32.113 32.600 -0.926 0.000 1.356 133 M HN 0.122 nan 8.290 nan 0.000 0.415 134 F N -2.078 117.822 119.950 -0.082 0.000 2.671 134 F HA 0.246 4.777 4.527 0.007 0.000 0.303 134 F C 1.810 177.561 175.800 -0.082 0.000 0.935 134 F CA -0.327 57.620 58.000 -0.087 0.000 1.136 134 F CB 0.084 39.007 39.000 -0.128 0.000 0.929 134 F HN -0.135 nan 8.300 nan 0.000 0.659 135 I N 0.638 121.252 120.570 0.072 0.000 2.286 135 I HA -0.256 3.918 4.170 0.008 0.000 0.245 135 I C 2.569 178.717 176.117 0.050 0.000 1.104 135 I CA 1.449 62.784 61.300 0.058 0.000 1.397 135 I CB -0.352 37.691 38.000 0.072 0.000 1.072 135 I HN 0.224 nan 8.210 nan 0.000 0.417 136 Q N 1.082 120.883 119.800 0.003 0.000 2.112 136 Q HA -0.216 4.128 4.340 0.008 0.000 0.206 136 Q C 2.170 178.173 176.000 0.005 0.000 0.987 136 Q CA 2.102 57.901 55.803 -0.007 0.000 0.858 136 Q CB -0.368 28.342 28.738 -0.047 0.000 0.905 136 Q HN 0.563 nan 8.270 nan 0.000 0.420 137 G N -0.606 108.197 108.800 0.005 0.000 2.509 137 G HA2 -0.097 3.867 3.960 0.008 0.000 0.218 137 G HA3 -0.097 3.867 3.960 0.008 0.000 0.218 137 G C 1.113 176.036 174.900 0.038 0.000 1.124 137 G CA 0.686 45.796 45.100 0.016 0.000 0.776 137 G HN 0.467 nan 8.290 nan 0.000 0.547 138 A N -0.060 122.795 122.820 0.059 0.000 2.343 138 A HA 0.712 5.036 4.320 0.008 0.000 0.223 138 A C 2.392 180.027 177.584 0.084 0.000 1.214 138 A CA 1.146 53.230 52.037 0.077 0.000 0.900 138 A CB -0.022 19.040 19.000 0.103 0.000 0.942 138 A HN 0.448 nan 8.150 nan 0.000 0.507 139 A N 0.740 123.605 122.820 0.074 0.000 1.933 139 A HA -0.162 4.162 4.320 0.008 0.000 0.218 139 A C 1.650 179.271 177.584 0.062 0.000 1.175 139 A CA 1.933 54.019 52.037 0.082 0.000 0.628 139 A CB -0.437 18.603 19.000 0.067 0.000 0.814 139 A HN 0.387 nan 8.150 nan 0.000 0.444 140 D N -0.168 120.253 120.400 0.034 0.000 2.117 140 D HA -0.114 4.531 4.640 0.008 0.000 0.197 140 D C 1.921 178.241 176.300 0.033 0.000 0.987 140 D CA 1.199 55.209 54.000 0.017 0.000 0.829 140 D CB -0.231 40.570 40.800 0.001 0.000 0.961 140 D HN 0.389 nan 8.370 nan 0.000 0.460 141 E N 0.267 120.494 120.200 0.046 0.000 2.106 141 E HA -0.074 4.281 4.350 0.008 0.000 0.192 141 E C 2.436 179.082 176.600 0.076 0.000 0.984 141 E CA 0.218 56.650 56.400 0.054 0.000 0.806 141 E CB -0.152 29.580 29.700 0.054 0.000 0.750 141 E HN 0.410 nan 8.360 nan 0.000 0.458 142 I N 0.944 121.573 120.570 0.098 0.000 2.286 142 I HA -0.245 3.930 4.170 0.008 0.000 0.248 142 I C 2.405 178.608 176.117 0.144 0.000 1.115 142 I CA 1.012 62.389 61.300 0.129 0.000 1.392 142 I CB -0.258 37.841 38.000 0.165 0.000 1.065 142 I HN -0.003 nan 8.210 nan 0.000 0.418 143 A N 0.812 123.706 122.820 0.124 0.000 1.898 143 A HA -0.179 4.145 4.320 0.008 0.000 0.216 143 A C 2.381 180.026 177.584 0.102 0.000 1.181 143 A CA 1.312 53.425 52.037 0.125 0.000 0.620 143 A CB -0.500 18.502 19.000 0.004 0.000 0.819 143 A HN 0.299 nan 8.150 nan 0.000 0.442 144 R N -1.189 119.348 120.500 0.061 0.000 2.096 144 R HA -0.095 4.250 4.340 0.008 0.000 0.235 144 R C 2.328 178.674 176.300 0.076 0.000 1.127 144 R CA 1.545 57.675 56.100 0.050 0.000 0.968 144 R CB -0.427 29.893 30.300 0.033 0.000 0.861 144 R HN 0.704 nan 8.270 nan 0.000 0.440 145 M N 0.276 119.928 119.600 0.087 0.000 2.117 145 M HA -0.109 4.376 4.480 0.008 0.000 0.262 145 M C 2.066 178.428 176.300 0.102 0.000 1.065 145 M CA 2.171 57.521 55.300 0.082 0.000 1.114 145 M CB -0.383 32.264 32.600 0.080 0.000 1.361 145 M HN 0.237 nan 8.290 nan 0.000 0.408 146 G N -0.156 108.739 108.800 0.159 0.000 2.446 146 G HA2 -0.196 3.769 3.960 0.008 0.000 0.217 146 G HA3 -0.196 3.769 3.960 0.008 0.000 0.217 146 G C 1.337 176.361 174.900 0.207 0.000 1.168 146 G CA 1.153 46.369 45.100 0.193 0.000 0.771 146 G HN 0.413 nan 8.290 nan 0.000 0.551 147 V N 1.191 121.237 119.914 0.220 0.000 2.287 147 V HA -0.210 3.915 4.120 0.008 0.000 0.248 147 V C 2.448 178.597 176.094 0.091 0.000 1.053 147 V CA 2.422 64.814 62.300 0.153 0.000 1.027 147 V CB -0.537 31.333 31.823 0.079 0.000 0.646 147 V HN 0.494 nan 8.190 nan 0.000 0.447 148 D N -0.098 120.345 120.400 0.072 0.000 2.117 148 D HA -0.162 4.482 4.640 0.008 0.000 0.197 148 D C 1.876 178.201 176.300 0.042 0.000 0.987 148 D CA 1.233 55.262 54.000 0.049 0.000 0.829 148 D CB -0.158 40.668 40.800 0.043 0.000 0.961 148 D HN 0.414 nan 8.370 nan 0.000 0.460 149 L N -1.020 120.231 121.223 0.046 0.000 2.551 149 L HA 0.179 4.524 4.340 0.008 0.000 0.228 149 L C 1.680 178.563 176.870 0.021 0.000 1.153 149 L CA 0.580 55.438 54.840 0.029 0.000 0.851 149 L CB -0.198 41.874 42.059 0.023 0.000 0.959 149 L HN 0.369 nan 8.230 nan 0.000 0.451 150 G N -0.229 108.592 108.800 0.035 0.000 2.141 150 G HA2 -0.240 3.725 3.960 0.008 0.000 0.242 150 G HA3 -0.240 3.725 3.960 0.008 0.000 0.242 150 G C 0.248 175.152 174.900 0.006 0.000 0.982 150 G CA -0.020 45.095 45.100 0.025 0.000 0.662 150 G HN 0.081 nan 8.290 nan 0.000 0.527 151 V N 0.472 120.384 119.914 -0.004 0.000 2.673 151 V HA 0.241 4.365 4.120 0.008 0.000 0.303 151 V C 1.407 177.461 176.094 -0.067 0.000 1.046 151 V CA 1.224 63.446 62.300 -0.130 0.000 1.126 151 V CB 1.400 33.041 31.823 -0.303 0.000 0.934 151 V HN 0.400 nan 8.190 nan 0.000 0.487 152 K N 2.418 122.733 120.400 -0.142 0.000 2.402 152 K HA 0.273 4.598 4.320 0.008 0.000 0.204 152 K C -0.109 176.471 176.600 -0.033 0.000 1.056 152 K CA -0.127 56.168 56.287 0.013 0.000 1.069 152 K CB 0.503 32.995 32.500 -0.014 0.000 0.888 152 K HN 0.589 nan 8.250 nan 0.000 0.546 153 N N 0.601 119.060 118.700 -0.402 0.000 2.296 153 N HA 0.308 5.052 4.740 0.008 0.000 0.294 153 N C -1.360 173.810 175.510 -0.566 0.000 1.033 153 N CA -0.309 52.435 53.050 -0.510 0.000 0.839 153 N CB 1.466 39.184 38.487 -1.281 0.000 1.395 153 N HN -0.097 nan 8.380 nan 0.000 0.479 154 Y N -0.458 119.830 120.300 -0.020 0.000 2.609 154 Y HA 0.569 5.124 4.550 0.008 0.000 0.342 154 Y C -0.138 175.867 175.900 0.175 0.000 1.058 154 Y CA -0.901 57.254 58.100 0.091 0.000 1.055 154 Y CB 1.743 40.226 38.460 0.039 0.000 1.292 154 Y HN 0.075 nan 8.280 nan 0.000 0.476 155 V N 1.100 121.189 119.914 0.291 0.000 2.588 155 V HA 0.930 5.055 4.120 0.008 0.000 0.304 155 V C -0.148 176.030 176.094 0.139 0.000 1.042 155 V CA -0.615 61.791 62.300 0.176 0.000 0.877 155 V CB 1.513 33.403 31.823 0.113 0.000 0.996 155 V HN 0.944 nan 8.190 nan 0.000 0.425 156 G N 3.725 112.581 108.800 0.093 0.000 2.672 156 G HA2 0.782 4.747 3.960 0.008 0.000 0.292 156 G HA3 0.782 4.747 3.960 0.008 0.000 0.292 156 G C -3.297 171.634 174.900 0.051 0.000 1.375 156 G CA -1.538 43.603 45.100 0.069 0.000 0.890 156 G HN 0.493 nan 8.290 nan 0.000 0.476 157 P HA 0.162 nan 4.420 nan 0.000 0.287 157 P C 0.733 178.052 177.300 0.032 0.000 1.294 157 P CA -0.007 63.116 63.100 0.037 0.000 0.776 157 P CB 1.997 33.716 31.700 0.031 0.000 0.889 158 S N 3.318 119.040 115.700 0.037 0.000 2.399 158 S HA -0.119 4.356 4.470 0.008 0.000 0.231 158 S C 1.677 176.297 174.600 0.034 0.000 1.022 158 S CA 2.120 60.344 58.200 0.040 0.000 0.983 158 S CB -1.049 62.169 63.200 0.030 0.000 0.803 158 S HN 0.620 nan 8.310 nan 0.000 0.480 159 T N -0.499 114.070 114.554 0.025 0.000 3.051 159 T HA 0.098 4.453 4.350 0.008 0.000 0.269 159 T C 0.788 175.491 174.700 0.005 0.000 1.127 159 T CA 0.384 62.493 62.100 0.015 0.000 1.107 159 T CB -0.301 68.574 68.868 0.013 0.000 0.898 159 T HN 0.373 nan 8.240 nan 0.000 0.517 160 R N 1.042 121.542 120.500 0.001 0.000 2.629 160 R HA 0.278 4.623 4.340 0.008 0.000 0.275 160 R C -2.591 173.691 176.300 -0.029 0.000 1.719 160 R CA -1.727 54.362 56.100 -0.018 0.000 1.472 160 R CB 1.431 31.711 30.300 -0.034 0.000 1.237 160 R HN 0.147 nan 8.270 nan 0.000 0.589 161 P HA -0.239 nan 4.420 nan 0.000 0.219 161 P C 1.293 178.471 177.300 -0.203 0.000 1.146 161 P CA 1.073 64.176 63.100 0.005 0.000 0.808 161 P CB 0.338 32.138 31.700 0.167 0.000 0.779 162 E N 0.062 120.177 120.200 -0.142 0.000 2.150 162 E HA -0.179 4.175 4.350 0.008 0.000 0.193 162 E C 1.688 178.154 176.600 -0.223 0.000 0.985 162 E CA 1.178 57.462 56.400 -0.193 0.000 0.814 162 E CB -0.602 29.039 29.700 -0.099 0.000 0.752 162 E HN 0.163 nan 8.360 nan 0.000 0.466 163 R N 0.234 120.637 120.500 -0.162 0.000 2.093 163 R HA 0.068 4.412 4.340 0.008 0.000 0.224 163 R C 2.469 178.664 176.300 -0.175 0.000 1.101 163 R CA 0.495 56.514 56.100 -0.135 0.000 0.979 163 R CB -0.952 29.301 30.300 -0.077 0.000 0.877 163 R HN 0.224 nan 8.270 nan 0.000 0.441 164 L N 1.051 122.154 121.223 -0.201 0.000 2.083 164 L HA -0.103 4.242 4.340 0.008 0.000 0.209 164 L C 2.407 179.039 176.870 -0.398 0.000 1.083 164 L CA 1.662 56.384 54.840 -0.197 0.000 0.752 164 L CB -0.700 41.312 42.059 -0.079 0.000 0.899 164 L HN 0.093 nan 8.230 nan 0.000 0.433 165 S N -0.870 114.349 115.700 -0.802 0.000 2.355 165 S HA -0.241 4.234 4.470 0.008 0.000 0.222 165 S C 2.275 176.649 174.600 -0.378 0.000 1.031 165 S CA 1.317 58.937 58.200 -0.966 0.000 0.993 165 S CB -0.302 62.220 63.200 -1.130 0.000 0.859 165 S HN 0.470 nan 8.310 nan 0.000 0.453 166 R N 1.039 121.373 120.500 -0.277 0.000 2.096 166 R HA 0.114 4.458 4.340 0.008 0.000 0.235 166 R C 2.125 178.345 176.300 -0.133 0.000 1.127 166 R CA 1.549 57.553 56.100 -0.160 0.000 0.968 166 R CB -1.002 29.224 30.300 -0.124 0.000 0.861 166 R HN 0.524 nan 8.270 nan 0.000 0.440 167 L N -0.086 121.053 121.223 -0.141 0.000 2.056 167 L HA -0.067 4.278 4.340 0.008 0.000 0.207 167 L C 2.561 179.341 176.870 -0.150 0.000 1.078 167 L CA 1.484 56.249 54.840 -0.125 0.000 0.749 167 L CB -0.460 41.544 42.059 -0.091 0.000 0.901 167 L HN 0.148 nan 8.230 nan 0.000 0.433 168 R N 0.824 121.252 120.500 -0.119 0.000 2.096 168 R HA -0.226 4.119 4.340 0.008 0.000 0.235 168 R C 2.060 178.317 176.300 -0.072 0.000 1.127 168 R CA 1.858 57.915 56.100 -0.071 0.000 0.968 168 R CB -0.476 29.843 30.300 0.033 0.000 0.861 168 R HN 0.439 nan 8.270 nan 0.000 0.440 169 E N -0.253 119.902 120.200 -0.075 0.000 2.077 169 E HA -0.178 4.176 4.350 0.008 0.000 0.193 169 E C 1.864 178.423 176.600 -0.068 0.000 0.989 169 E CA 1.680 58.046 56.400 -0.056 0.000 0.800 169 E CB -0.129 29.536 29.700 -0.058 0.000 0.746 169 E HN 0.491 nan 8.360 nan 0.000 0.452 170 I N 1.351 121.863 120.570 -0.096 0.000 2.286 170 I HA -0.207 3.968 4.170 0.008 0.000 0.245 170 I C 2.535 178.570 176.117 -0.137 0.000 1.104 170 I CA 0.907 62.147 61.300 -0.100 0.000 1.397 170 I CB -0.244 37.696 38.000 -0.100 0.000 1.072 170 I HN 0.295 nan 8.210 nan 0.000 0.417 171 I N -1.077 119.355 120.570 -0.231 0.000 3.251 171 I HA 0.326 4.501 4.170 0.008 0.000 0.277 171 I C 1.031 177.064 176.117 -0.140 0.000 1.268 171 I CA 0.356 61.473 61.300 -0.304 0.000 1.449 171 I CB -0.793 36.773 38.000 -0.724 0.000 1.083 171 I HN 0.232 nan 8.210 nan 0.000 0.464 172 G N 1.652 110.401 108.800 -0.084 0.000 2.781 172 G HA2 -0.202 3.763 3.960 0.008 0.000 0.683 172 G HA3 -0.202 3.763 3.960 0.008 0.000 0.683 172 G C 0.029 174.927 174.900 -0.004 0.000 1.390 172 G CA -0.040 45.043 45.100 -0.029 0.000 0.850 172 G HN 0.282 nan 8.290 nan 0.000 0.557 173 Q N 0.198 120.009 119.800 0.018 0.000 2.311 173 Q HA -0.022 4.323 4.340 0.008 0.000 0.203 173 Q C 2.182 178.215 176.000 0.054 0.000 0.954 173 Q CA 1.904 57.729 55.803 0.037 0.000 0.885 173 Q CB -0.070 28.689 28.738 0.034 0.000 0.963 173 Q HN 0.887 nan 8.270 nan 0.000 0.471 174 D N -0.361 120.069 120.400 0.050 0.000 2.277 174 D HA -0.022 4.623 4.640 0.008 0.000 0.208 174 D C 0.340 176.699 176.300 0.099 0.000 0.962 174 D CA 0.106 54.145 54.000 0.064 0.000 0.865 174 D CB 0.037 40.864 40.800 0.046 0.000 0.939 174 D HN -0.174 nan 8.370 nan 0.000 0.510 175 S N 0.016 115.780 115.700 0.106 0.000 2.585 175 S HA 0.235 4.709 4.470 0.008 0.000 0.273 175 S C -0.463 174.281 174.600 0.240 0.000 1.339 175 S CA -0.588 57.719 58.200 0.179 0.000 1.028 175 S CB 0.563 63.862 63.200 0.166 0.000 0.906 175 S HN 0.223 nan 8.310 nan 0.000 0.528 176 F N 2.882 122.890 119.950 0.096 0.000 2.415 176 F HA 0.625 5.157 4.527 0.007 0.000 0.348 176 F C -0.759 175.144 175.800 0.172 0.000 1.119 176 F CA -1.177 56.879 58.000 0.092 0.000 1.069 176 F CB 0.765 39.783 39.000 0.029 0.000 1.124 176 F HN 0.324 nan 8.300 nan 0.000 0.472 177 L N 8.831 129.885 121.223 -0.281 0.000 2.376 177 L HA 0.615 4.960 4.340 0.008 0.000 0.275 177 L C -1.088 175.596 176.870 -0.309 0.000 0.987 177 L CA -0.699 54.055 54.840 -0.142 0.000 0.828 177 L CB 1.333 43.378 42.059 -0.024 0.000 1.249 177 L HN 0.591 nan 8.230 nan 0.000 0.409 178 I N 0.967 121.455 120.570 -0.137 0.000 2.797 178 I HA 0.847 5.022 4.170 0.008 0.000 0.307 178 I C -0.666 175.435 176.117 -0.028 0.000 1.033 178 I CA -0.554 60.670 61.300 -0.127 0.000 1.071 178 I CB 2.204 40.139 38.000 -0.108 0.000 1.255 178 I HN 0.630 nan 8.210 nan 0.000 0.445 179 S N 5.275 120.959 115.700 -0.027 0.000 2.720 179 S HA 0.632 5.107 4.470 0.008 0.000 0.278 179 S C -2.884 171.718 174.600 0.004 0.000 1.172 179 S CA -0.987 57.216 58.200 0.005 0.000 1.019 179 S CB 1.805 65.017 63.200 0.020 0.000 1.049 179 S HN 0.661 nan 8.310 nan 0.000 0.483 180 P HA 0.611 nan 4.420 nan 0.000 0.283 180 P C 0.511 177.826 177.300 0.025 0.000 1.278 180 P CA 0.056 63.163 63.100 0.013 0.000 0.834 180 P CB 1.268 32.977 31.700 0.014 0.000 1.150 181 G N -1.113 107.699 108.800 0.021 0.000 2.168 181 G HA2 -0.140 3.825 3.960 0.008 0.000 0.197 181 G HA3 -0.140 3.825 3.960 0.008 0.000 0.197 181 G C -0.306 174.600 174.900 0.010 0.000 0.997 181 G CA -0.281 44.833 45.100 0.024 0.000 0.658 181 G HN 0.476 nan 8.290 nan 0.000 0.513 182 V N 0.901 120.816 119.914 0.001 0.000 2.488 182 V HA 0.651 4.776 4.120 0.008 0.000 0.277 182 V C 1.537 177.617 176.094 -0.022 0.000 1.046 182 V CA 1.365 63.661 62.300 -0.007 0.000 0.986 182 V CB 0.536 32.353 31.823 -0.009 0.000 0.989 182 V HN 1.956 nan 8.190 nan 0.000 0.475 183 G N 4.984 113.770 108.800 -0.024 0.000 3.298 183 G HA2 -0.196 3.769 3.960 0.008 0.000 0.260 183 G HA3 -0.196 3.769 3.960 0.008 0.000 0.260 183 G C 1.147 176.025 174.900 -0.038 0.000 1.681 183 G CA 0.308 45.385 45.100 -0.038 0.000 1.094 183 G HN 1.310 nan 8.290 nan 0.000 0.575 184 A N -0.085 122.703 122.820 -0.053 0.000 1.917 184 A HA -0.059 4.265 4.320 0.008 0.000 0.219 184 A C 2.221 179.791 177.584 -0.022 0.000 1.182 184 A CA 2.642 54.650 52.037 -0.048 0.000 0.633 184 A CB -0.605 18.353 19.000 -0.071 0.000 0.819 184 A HN 0.778 nan 8.150 nan 0.000 0.448 185 Q N -2.141 117.653 119.800 -0.011 0.000 2.451 185 Q HA 0.260 4.604 4.340 0.008 0.000 0.206 185 Q C 1.245 177.248 176.000 0.005 0.000 0.947 185 Q CA 0.467 56.274 55.803 0.007 0.000 0.937 185 Q CB 0.170 28.922 28.738 0.024 0.000 1.025 185 Q HN 0.910 nan 8.270 nan 0.000 0.511 186 G N -0.025 108.773 108.800 -0.003 0.000 2.253 186 G HA2 -0.198 3.767 3.960 0.008 0.000 0.209 186 G HA3 -0.198 3.767 3.960 0.008 0.000 0.209 186 G C 0.403 175.303 174.900 0.001 0.000 0.997 186 G CA -0.495 44.604 45.100 -0.002 0.000 0.640 186 G HN 0.510 nan 8.290 nan 0.000 0.496 187 G N 0.060 108.863 108.800 0.004 0.000 2.544 187 G HA2 0.451 4.416 3.960 0.008 0.000 0.242 187 G HA3 0.451 4.416 3.960 0.008 0.000 0.242 187 G C -0.573 174.329 174.900 0.004 0.000 1.247 187 G CA 0.687 45.792 45.100 0.009 0.000 0.840 187 G HN 0.410 nan 8.290 nan 0.000 0.578 188 D N 1.165 121.570 120.400 0.009 0.000 2.217 188 D HA 0.424 5.068 4.640 0.008 0.000 0.243 188 D C -1.411 174.889 176.300 0.000 0.000 1.054 188 D CA -1.859 52.142 54.000 0.002 0.000 0.838 188 D CB 2.274 43.076 40.800 0.004 0.000 1.162 188 D HN 0.011 nan 8.370 nan 0.000 0.472 189 P HA -0.054 nan 4.420 nan 0.000 0.213 189 P C 1.328 178.618 177.300 -0.016 0.000 1.170 189 P CA 1.331 64.424 63.100 -0.012 0.000 0.898 189 P CB 0.093 31.781 31.700 -0.019 0.000 0.787 190 G N 0.029 108.815 108.800 -0.022 0.000 2.446 190 G HA2 -0.252 3.713 3.960 0.008 0.000 0.217 190 G HA3 -0.252 3.713 3.960 0.008 0.000 0.217 190 G C 1.537 176.407 174.900 -0.050 0.000 1.168 190 G CA 0.710 45.788 45.100 -0.035 0.000 0.771 190 G HN 0.199 nan 8.290 nan 0.000 0.551 191 E N 0.353 120.536 120.200 -0.028 0.000 2.110 191 E HA -0.088 4.266 4.350 0.008 0.000 0.193 191 E C 2.787 179.387 176.600 -0.000 0.000 0.988 191 E CA 1.363 57.751 56.400 -0.019 0.000 0.804 191 E CB -0.699 29.020 29.700 0.032 0.000 0.745 191 E HN 0.349 nan 8.360 nan 0.000 0.458 192 T N 1.708 116.280 114.554 0.030 0.000 2.821 192 T HA -0.054 4.301 4.350 0.008 0.000 0.267 192 T C 1.942 176.657 174.700 0.026 0.000 1.046 192 T CA 0.608 62.753 62.100 0.075 0.000 1.139 192 T CB -0.126 68.772 68.868 0.050 0.000 0.871 192 T HN 0.104 nan 8.240 nan 0.000 0.454 193 L N 0.601 121.801 121.223 -0.037 0.000 2.622 193 L HA 0.080 4.424 4.340 0.008 0.000 0.233 193 L C 2.509 179.283 176.870 -0.160 0.000 1.156 193 L CA 0.530 55.331 54.840 -0.064 0.000 0.866 193 L CB -0.356 41.676 42.059 -0.045 0.000 0.980 193 L HN 0.169 nan 8.230 nan 0.000 0.448 194 R N -0.715 119.591 120.500 -0.323 0.000 2.148 194 R HA -0.060 4.285 4.340 0.008 0.000 0.223 194 R C 1.397 177.223 176.300 -0.789 0.000 1.088 194 R CA 1.310 57.025 56.100 -0.641 0.000 0.985 194 R CB 0.035 29.715 30.300 -1.033 0.000 0.880 194 R HN 0.325 nan 8.270 nan 0.000 0.451 195 F N -1.005 118.937 119.950 -0.014 0.000 2.699 195 F HA 0.365 4.897 4.527 0.007 0.000 0.295 195 F C 0.931 176.713 175.800 -0.030 0.000 1.052 195 F CA -0.625 57.363 58.000 -0.020 0.000 1.239 195 F CB 0.181 39.168 39.000 -0.022 0.000 1.018 195 F HN -0.148 nan 8.300 nan 0.000 0.627 196 A N 0.568 123.459 122.820 0.119 0.000 2.293 196 A HA 0.268 4.592 4.320 0.008 0.000 0.302 196 A C 0.631 178.198 177.584 -0.027 0.000 1.119 196 A CA -0.364 51.687 52.037 0.024 0.000 0.823 196 A CB 0.261 19.267 19.000 0.009 0.000 1.097 196 A HN 0.225 nan 8.150 nan 0.000 0.491 197 D N 0.250 120.589 120.400 -0.102 0.000 2.234 197 D HA 0.224 4.869 4.640 0.008 0.000 0.205 197 D C 0.636 176.920 176.300 -0.027 0.000 0.962 197 D CA 1.756 55.724 54.000 -0.052 0.000 0.855 197 D CB 0.278 41.038 40.800 -0.068 0.000 0.951 197 D HN 0.668 nan 8.370 nan 0.000 0.500 198 A N 0.572 123.325 122.820 -0.112 0.000 2.572 198 A HA 0.591 4.915 4.320 0.008 0.000 0.295 198 A C -0.841 176.721 177.584 -0.037 0.000 1.072 198 A CA -0.809 51.213 52.037 -0.025 0.000 0.691 198 A CB 1.272 20.302 19.000 0.049 0.000 1.291 198 A HN 0.105 nan 8.150 nan 0.000 0.404 199 I N -0.696 119.871 120.570 -0.006 0.000 2.525 199 I HA 0.723 4.898 4.170 0.008 0.000 0.301 199 I C -0.784 175.330 176.117 -0.005 0.000 0.992 199 I CA -0.815 60.481 61.300 -0.007 0.000 1.162 199 I CB 1.503 39.502 38.000 -0.002 0.000 1.332 199 I HN 0.470 nan 8.210 nan 0.000 0.458 200 I N 5.480 126.043 120.570 -0.011 0.000 2.331 200 I HA 0.432 4.607 4.170 0.008 0.000 0.292 200 I C -0.614 175.501 176.117 -0.003 0.000 0.998 200 I CA -0.735 60.559 61.300 -0.010 0.000 1.267 200 I CB 1.803 39.789 38.000 -0.023 0.000 1.386 200 I HN 0.355 nan 8.210 nan 0.000 0.476 201 V N 5.674 125.590 119.914 0.003 0.000 2.577 201 V HA 0.546 4.671 4.120 0.008 0.000 0.303 201 V C 0.462 176.563 176.094 0.012 0.000 1.042 201 V CA -0.316 61.980 62.300 -0.008 0.000 0.872 201 V CB 1.374 33.185 31.823 -0.020 0.000 0.998 201 V HN 0.961 nan 8.190 nan 0.000 0.423 202 G N 3.140 111.930 108.800 -0.017 0.000 2.508 202 G HA2 0.119 4.083 3.960 0.008 0.000 0.217 202 G HA3 0.119 4.083 3.960 0.008 0.000 0.217 202 G C 1.083 175.710 174.900 -0.456 0.000 2.004 202 G CA -0.123 44.984 45.100 0.012 0.000 0.750 202 G HN 0.539 nan 8.290 nan 0.000 0.730 203 R N 0.636 120.709 120.500 -0.712 0.000 2.117 203 R HA -0.068 4.277 4.340 0.008 0.000 0.243 203 R C 2.843 178.850 176.300 -0.487 0.000 1.143 203 R CA 1.623 57.166 56.100 -0.928 0.000 0.968 203 R CB -0.394 29.611 30.300 -0.492 0.000 0.863 203 R HN 0.297 nan 8.270 nan 0.000 0.444 204 S N 0.334 115.870 115.700 -0.272 0.000 2.419 204 S HA -0.103 4.372 4.470 0.008 0.000 0.235 204 S C 1.790 176.309 174.600 -0.136 0.000 1.019 204 S CA 1.068 59.172 58.200 -0.160 0.000 0.982 204 S CB -0.068 63.069 63.200 -0.106 0.000 0.789 204 S HN 0.253 nan 8.310 nan 0.000 0.490 205 I N -0.244 120.241 120.570 -0.142 0.000 2.685 205 I HA -0.019 4.156 4.170 0.008 0.000 0.251 205 I C 2.086 178.201 176.117 -0.004 0.000 1.102 205 I CA 0.542 61.808 61.300 -0.057 0.000 1.442 205 I CB -0.280 37.716 38.000 -0.007 0.000 1.194 205 I HN 0.371 nan 8.210 nan 0.000 0.448 206 Y N 0.768 121.067 120.300 -0.001 0.000 2.571 206 Y HA 0.153 4.706 4.550 0.006 0.000 0.294 206 Y C 1.612 177.518 175.900 0.009 0.000 1.141 206 Y CA 0.720 58.825 58.100 0.008 0.000 1.308 206 Y CB -0.853 37.616 38.460 0.015 0.000 1.002 206 Y HN 0.045 nan 8.280 nan 0.000 0.551 207 L N 0.597 121.799 121.223 -0.034 0.000 2.640 207 L HA 0.468 4.812 4.340 0.008 0.000 0.230 207 L C 1.262 178.133 176.870 0.001 0.000 1.123 207 L CA -0.191 54.663 54.840 0.022 0.000 0.900 207 L CB -0.280 41.741 42.059 -0.062 0.000 1.146 207 L HN 0.260 nan 8.230 nan 0.000 0.484 208 A N 0.006 122.818 122.820 -0.013 0.000 2.425 208 A HA 0.036 4.361 4.320 0.008 0.000 0.242 208 A C 0.765 178.356 177.584 0.011 0.000 1.077 208 A CA -0.235 51.795 52.037 -0.012 0.000 0.781 208 A CB 0.283 19.269 19.000 -0.024 0.000 1.020 208 A HN 0.138 nan 8.150 nan 0.000 0.494 209 D N 0.072 120.475 120.400 0.005 0.000 2.178 209 D HA -0.074 4.571 4.640 0.008 0.000 0.201 209 D C 0.156 176.466 176.300 0.016 0.000 0.980 209 D CA 1.506 55.514 54.000 0.013 0.000 0.842 209 D CB 0.119 40.923 40.800 0.007 0.000 0.948 209 D HN 0.503 nan 8.370 nan 0.000 0.472 210 N N -0.550 118.156 118.700 0.009 0.000 2.664 210 N HA 0.148 4.892 4.740 0.008 0.000 0.257 210 N C -2.272 173.242 175.510 0.007 0.000 1.108 210 N CA -1.740 51.317 53.050 0.013 0.000 0.822 210 N CB 1.862 40.354 38.487 0.008 0.000 1.199 210 N HN -0.272 nan 8.380 nan 0.000 0.529 211 P HA -0.094 nan 4.420 nan 0.000 0.216 211 P C 1.018 178.321 177.300 0.006 0.000 1.153 211 P CA 1.372 64.484 63.100 0.021 0.000 0.858 211 P CB 0.373 32.104 31.700 0.051 0.000 0.789 212 A N -0.110 122.733 122.820 0.039 0.000 1.902 212 A HA -0.125 4.200 4.320 0.008 0.000 0.217 212 A C 2.320 179.856 177.584 -0.080 0.000 1.181 212 A CA 2.123 54.202 52.037 0.070 0.000 0.623 212 A CB -1.593 17.516 19.000 0.182 0.000 0.818 212 A HN 0.199 nan 8.150 nan 0.000 0.443 213 A N -0.239 122.553 122.820 -0.047 0.000 1.930 213 A HA 0.197 4.522 4.320 0.008 0.000 0.217 213 A C 2.481 179.990 177.584 -0.125 0.000 1.175 213 A CA 1.960 53.949 52.037 -0.080 0.000 0.627 213 A CB -0.927 18.052 19.000 -0.034 0.000 0.815 213 A HN 1.009 nan 8.150 nan 0.000 0.443 214 A N -0.043 122.717 122.820 -0.100 0.000 1.877 214 A HA 0.168 4.492 4.320 0.008 0.000 0.216 214 A C 2.515 180.007 177.584 -0.153 0.000 1.186 214 A CA 2.075 54.051 52.037 -0.102 0.000 0.620 214 A CB -1.039 17.918 19.000 -0.071 0.000 0.822 214 A HN 1.033 nan 8.150 nan 0.000 0.443 215 A N -0.167 122.532 122.820 -0.201 0.000 1.902 215 A HA 0.168 4.492 4.320 0.008 0.000 0.217 215 A C 2.500 179.805 177.584 -0.465 0.000 1.181 215 A CA 2.082 53.954 52.037 -0.275 0.000 0.623 215 A CB -1.008 17.847 19.000 -0.242 0.000 0.818 215 A HN 1.064 nan 8.150 nan 0.000 0.443 216 A N -0.479 121.930 122.820 -0.684 0.000 1.933 216 A HA 0.117 4.442 4.320 0.008 0.000 0.218 216 A C 2.391 179.814 177.584 -0.269 0.000 1.175 216 A CA 1.925 53.581 52.037 -0.635 0.000 0.628 216 A CB -1.333 17.366 19.000 -0.501 0.000 0.814 216 A HN 0.715 nan 8.150 nan 0.000 0.444 217 G N -0.053 108.631 108.800 -0.194 0.000 2.402 217 G HA2 -0.165 3.800 3.960 0.008 0.000 0.216 217 G HA3 -0.165 3.800 3.960 0.008 0.000 0.216 217 G C 1.523 176.366 174.900 -0.096 0.000 1.162 217 G CA 1.076 46.108 45.100 -0.112 0.000 0.777 217 G HN 0.472 nan 8.290 nan 0.000 0.539 218 I N 0.606 121.110 120.570 -0.109 0.000 2.179 218 I HA -0.146 4.028 4.170 0.008 0.000 0.242 218 I C 2.646 178.725 176.117 -0.063 0.000 1.088 218 I CA 0.851 62.105 61.300 -0.076 0.000 1.357 218 I CB -0.159 37.797 38.000 -0.073 0.000 1.051 218 I HN 0.147 nan 8.210 nan 0.000 0.409 219 I N 0.257 120.777 120.570 -0.083 0.000 2.286 219 I HA -0.247 3.927 4.170 0.008 0.000 0.248 219 I C 2.478 178.581 176.117 -0.023 0.000 1.115 219 I CA 1.123 62.399 61.300 -0.039 0.000 1.392 219 I CB -0.436 37.550 38.000 -0.024 0.000 1.065 219 I HN 0.241 nan 8.210 nan 0.000 0.418 220 E N 0.732 120.909 120.200 -0.039 0.000 2.110 220 E HA -0.169 4.186 4.350 0.008 0.000 0.193 220 E C 2.325 178.913 176.600 -0.020 0.000 0.988 220 E CA 1.673 58.060 56.400 -0.022 0.000 0.804 220 E CB -0.302 29.381 29.700 -0.027 0.000 0.745 220 E HN 0.527 nan 8.360 nan 0.000 0.458 221 S N -0.390 115.294 115.700 -0.027 0.000 2.522 221 S HA 0.042 4.516 4.470 0.008 0.000 0.227 221 S C 1.989 176.577 174.600 -0.020 0.000 0.986 221 S CA 0.248 58.433 58.200 -0.024 0.000 0.929 221 S CB -0.152 63.032 63.200 -0.028 0.000 0.769 221 S HN 0.134 nan 8.310 nan 0.000 0.529 222 I N 1.095 121.655 120.570 -0.017 0.000 2.499 222 I HA 0.038 4.213 4.170 0.008 0.000 0.243 222 I C 2.328 178.442 176.117 -0.006 0.000 1.085 222 I CA 0.509 61.802 61.300 -0.011 0.000 1.422 222 I CB -0.136 37.861 38.000 -0.004 0.000 1.165 222 I HN 0.165 nan 8.210 nan 0.000 0.440 223 K N 0.863 121.264 120.400 0.002 0.000 2.293 223 K HA -0.220 4.105 4.320 0.008 0.000 0.204 223 K C 0.976 177.576 176.600 0.001 0.000 1.045 223 K CA 1.345 57.636 56.287 0.007 0.000 0.933 223 K CB -0.246 32.262 32.500 0.015 0.000 0.736 223 K HN 0.332 nan 8.250 nan 0.000 0.463 224 D N 0.376 120.773 120.400 -0.005 0.000 2.363 224 D HA -0.013 4.632 4.640 0.008 0.000 0.226 224 D C 0.429 176.721 176.300 -0.013 0.000 1.020 224 D CA 0.439 54.434 54.000 -0.008 0.000 0.892 224 D CB 0.078 40.871 40.800 -0.010 0.000 0.900 224 D HN -0.013 nan 8.370 nan 0.000 0.531 225 L N 0.000 121.214 121.223 -0.015 0.000 2.949 225 L HA 0.000 4.345 4.340 0.008 0.000 0.249 225 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 225 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502